1.0 2010-04-08 22:14:43 UTC 2015-07-21 06:41:05 UTC FDB019975 xi-2-Acetylthietane Thiamine thermal degradation product formed in meat aroma model systems C5H8OS 116.181 116.029585568 1-(thietan-2-yl)ethan-1-one 1-(thietan-2-yl)ethanone CC(=O)C1CCS1 InChI=1S/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3 LHLNSXFHEGETML-UHFFFAOYSA-N belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom. Thietanes Organic compounds Organoheterocyclic compounds Thietanes Aliphatic heteromonocyclic compounds Dialkylthioethers Hydrocarbon derivatives Ketones Organic oxides Aliphatic heteromonocyclic compound Carbonyl group Dialkylthioether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Thietane Thioether logp 0.63 ALOGPS logs -0.96 ALOGPS solubility 1.29e+01 g/l ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 18.66 ChemAxon pka_strongest_basic -7.6 ChemAxon iupac 1-(thietan-2-yl)ethan-1-one ChemAxon average_mass 116.181 ChemAxon mono_mass 116.029585568 ChemAxon smiles CC(=O)C1CCS1 ChemAxon formula C5H8OS ChemAxon inchi InChI=1S/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3 ChemAxon inchikey LHLNSXFHEGETML-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 31.37 ChemAxon polarizability 12.19 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16652 Specdb::CMs 152895 Specdb::MsIr 8856 Specdb::MsIr 8857 Specdb::MsMs 302800 Specdb::MsMs 302801 Specdb::MsMs 302802 Specdb::MsMs 345607 Specdb::MsMs 345608 Specdb::MsMs 345609 Specdb::MsMs 2318366 Specdb::MsMs 2318367 Specdb::MsMs 2318368 Specdb::MsMs 2616966 Specdb::MsMs 2616967 Specdb::MsMs 2616968 Specdb::NmrOneD 39362 Specdb::NmrOneD 39363 Specdb::NmrOneD 39364 Specdb::NmrOneD 39365 Specdb::NmrOneD 39366 Specdb::NmrOneD 39367 Specdb::NmrOneD 39368 Specdb::NmrOneD 39369 Specdb::NmrOneD 39370 Specdb::NmrOneD 39371 Specdb::NmrOneD 39372 Specdb::NmrOneD 39373 Specdb::NmrOneD 39374 Specdb::NmrOneD 39375 Specdb::NmrOneD 39376 Specdb::NmrOneD 39377 Specdb::NmrOneD 39378 Specdb::NmrOneD 39379 Specdb::NmrOneD 39380 Specdb::NmrOneD 39381 HMDB40258 #<Reference:0x000055ce304dd470>